Information card for entry 8102194

Structure parameters

• Chemical name: 3-[(2,2-dimethylchroman-6-yl)carbonylamino]-7-hydroxy-8-methyl-2-oxo-2H- chromen-4-yle toluene-4-sulfonate
• Formula: C29 H27 N O8 S
• Calculated formula: C29 H27 N O8 S
• SMILES: Oc1ccc2c(c1C)oc(=O)c(c2OS(=O)(=O)c1ccc(cc1)C)NC(=O)c1ccc2c(c1)CCC(O2)(C)C
• Title of publication: Crystal structure of 3-((2,2-dimethylchroman-6-yl)carbonylamino)-7-hydroxy-8-methyl-2-oxo-2H-chromen-4-yl toluene-4-sulfonate, C29H27NO8S
• Authors of publication: Gaelle Le Bras; Alain Bekaert; Bernard Viossat; Jean-François Peyrat; Mouad Alami; Jean Daniel Brion; Pascale Lemoine
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2008
• Journal volume: 223
• Journal issue: 1
• Pages of publication: 16
• a: 12.751 ± 0.001 Å
• b: 12.825 ± 0.001 Å
• c: 17.8 ± 0.001 Å
• α: 90°
• β: 111.51 ± 0.01°
• γ: 90°
• Cell volume: 2708.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.116
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1455
• Weighted residual factors for all reflections included in the refinement: 0.1765
• Goodness-of-fit parameter for all reflections included in the refinement: 0.871
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No